MMsINC Database Search


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MMsINC code: MMs00406340

Type: Neutral
Formula: C₁₇H₁₇N₅O₃S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)c2nnn(c2C)-c2cc(ccc2)C)cc1

InChI:

InChI=1/C17H17N5O3S/c1-11-4-3-5-14(10-11)22-12(2)16(20-21-22)17(23)19-13-6-8-15(9-7-13)26(18,24)25/h3-10H,1-2H3,(H,19,23)(H2,18,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0205 kcal/mol

Physical Properties
Molecular Weight: 371.421 g/mol	logS: -4.19588	SlogP: 1.78384	Reactive groups: 0

Topological Properties
Globularity: 0.0159629	Sterimol/B1: 2.67095	Sterimol/B2: 2.9032	Sterimol/B3: 3.37405
Sterimol/B4: 5.79684	Sterimol/L: 20.4472

Surface and Volume Properties
Accessible surface: 606.584	Positive charged surface: 311.445	Negative charged surface: 295.139	Volume: 324.5
Hydrophobic surface: 390.543	Hydrophilic surface: 216.041

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00406341
ASINEX-ZINC04938506